2-[[(3S)-1,1-dioxothiolan-3-yl]-prop-2-enylamino]-N-[(2-fluorophenyl)methyl]acetamide

C16H21FN2O3S — CID 95132352

IUPAC2-[[(3S)-1,1-dioxothiolan-3-yl]-prop-2-enylamino]-N-[(2-fluorophenyl)methyl]acetamide
SMILESC=CCN(CC(=O)NCc1ccccc1F)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C16H21FN2O3S/c1-2-8-19(14-7-9-23(21,22)12-14)11-16(20)18-10-13-5-3-4-6-15(13)17/h2-6,14H,1,7-12H2,(H,18,20)/t14-/m0/s1
InChIKeyWJNDFVLGFKEFFC-AWEZNQCLSA-N
MW340.42 g/mol
LogP1.12
Rot. Bonds7

About 2-[[(3S)-1,1-dioxothiolan-3-yl]-prop-2-enylamino]-N-[(2-fluorophenyl)methyl]acetamide

2-[[(3S)-1,1-dioxothiolan-3-yl]-prop-2-enylamino]-N-[(2-fluorophenyl)methyl]acetamide (PubChem CID 95132352) has the molecular formula C16H21FN2O3S and a molecular weight of 340.42 g/mol. Its IUPAC name is 2-[[(3S)-1,1-dioxothiolan-3-yl]-prop-2-enylamino]-N-[(2-fluorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[[(3S)-1,1-dioxothiolan-3-yl]-prop-2-enylamino]-N-[(2-fluorophenyl)methyl]acetamide
PubChem CID95132352
Molecular FormulaC16H21FN2O3S
Molecular Weight340.42 g/mol
Exact Mass340.13
IUPAC Name2-[[(3S)-1,1-dioxothiolan-3-yl]-prop-2-enylamino]-N-[(2-fluorophenyl)methyl]acetamide
SMILESC=CCN(CC(=O)NCc1ccccc1F)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C16H21FN2O3S/c1-2-8-19(14-7-9-23(21,22)12-14)11-16(20)18-10-13-5-3-4-6-15(13)17/h2-6,14H,1,7-12H2,(H,18,20)/t14-/m0/s1
InChIKeyWJNDFVLGFKEFFC-AWEZNQCLSA-N
XLogP1.12
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[(1,1-dioxothiolan-3-yl)-(thiophen-2-ylmethyl)amino]-N-[(2-fluorophenyl)methyl]acetamide
CID 18144876
2-[cyclopentyl(prop-2-enyl)amino]-N-[(2-methylphenyl)methyl]acetamide
CID 47057266
2-[acetyl(prop-2-enyl)amino]-N-[(2-fluorophenyl)methyl]acetamide
CID 113158508
2-[(1,1-dioxothiolan-3-yl)amino]-N-[(2-fluorophenyl)methyl]acetamide
CID 108997638
3-[cyclopropyl-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]amino]propanoic acid
CID 60838363
N-[(3R)-1,1-dioxothiolan-3-yl]-N-prop-2-enylbenzamide
CID 7476902
N-[2-[acetyl-(1,1-dioxothiolan-3-yl)amino]ethyl]-2-(2-fluorophenyl)acetamide
CID 113056066
2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-[[2-(trifluoromethoxy)phenyl]methyl]acetamide
CID 51286450
2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-[(2-ethoxyphenyl)methyl]acetamide
CID 86830047
4-N-(1,1-dioxothiolan-3-yl)-1-N-[(2-fluorophenyl)methyl]benzene-1,4-dicarboxamide
CID 109047168
6-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-[(2-fluorophenyl)methyl]pyridazine-3-carboxamide
CID 109119315
2-[cyclohexyl(2-hydroxypropyl)amino]-N-[(2-fluorophenyl)methyl]acetamide
CID 110923577

Frequently Asked Questions

What is the IUPAC name of 2-[[(3S)-1,1-dioxothiolan-3-yl]-prop-2-enylamino]-N-[(2-fluorophenyl)methyl]acetamide?
The IUPAC name of 2-[[(3S)-1,1-dioxothiolan-3-yl]-prop-2-enylamino]-N-[(2-fluorophenyl)methyl]acetamide (CID 95132352) is 2-[[(3S)-1,1-dioxothiolan-3-yl]-prop-2-enylamino]-N-[(2-fluorophenyl)methyl]acetamide.
What is the SMILES notation for 2-[[(3S)-1,1-dioxothiolan-3-yl]-prop-2-enylamino]-N-[(2-fluorophenyl)methyl]acetamide?
The canonical SMILES for 2-[[(3S)-1,1-dioxothiolan-3-yl]-prop-2-enylamino]-N-[(2-fluorophenyl)methyl]acetamide is C=CCN(CC(=O)NCc1ccccc1F)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of 2-[[(3S)-1,1-dioxothiolan-3-yl]-prop-2-enylamino]-N-[(2-fluorophenyl)methyl]acetamide?
The InChIKey is WJNDFVLGFKEFFC-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H21FN2O3S/c1-2-8-19(14-7-9-23(21,22)12-14)11-16(20)18-10-13-5-3-4-6-15(13)17/h2-6,14H,1,7-12H2,(H,18,20)/t14-/m0/s1.
What are the key properties of 2-[[(3S)-1,1-dioxothiolan-3-yl]-prop-2-enylamino]-N-[(2-fluorophenyl)methyl]acetamide?
2-[[(3S)-1,1-dioxothiolan-3-yl]-prop-2-enylamino]-N-[(2-fluorophenyl)methyl]acetamide has a molecular weight of 340.42 g/mol, XLogP of 1.12, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S)-1,1-dioxothiolan-3-yl]-prop-2-enylamino]-N-[(2-fluorophenyl)methyl]acetamide is sourced from PubChem (CID 95132352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).